4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

C22H17BrN4OS — CID 135504179

IUPAC4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1
InChIInChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+
InChIKeyRQPQKYUCGHYHBZ-SMUXYBERSA-N
MW465.38 g/mol
LogP7.55
Rot. Bonds4

About 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135504179) has the molecular formula C22H17BrN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135504179
Molecular FormulaC22H17BrN4OS
Molecular Weight465.38 g/mol
Exact Mass464.03
IUPAC Name4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1
InChIInChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+
InChIKeyRQPQKYUCGHYHBZ-SMUXYBERSA-N
XLogP7.55
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
CID 2848184
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4,6-dimethylphenol
CID 779396
4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3892840
2-(1,3-benzodioxol-5-yliminomethyl)-4-[(3-bromophenyl)diazenyl]phenol
CID 170650888
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 3918115
4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol
CID 137242238
5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959223
4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
CID 135428409
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-6-methylphenol
CID 135810322
4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
CID 135428392

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135504179) is 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is Cc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1.
What is the InChIKey of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is RQPQKYUCGHYHBZ-SMUXYBERSA-N. The full InChI is InChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+.
What are the key properties of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 465.38 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135504179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).